4-(difluoromethyl)benzonitrile

• ChemBase编号: 167454
• 分子式: C8H5F2N
• 平均质量: 153.1288064
• 单一同位素质量: 153.03900561
• SMILES: c1c(ccc(c1)C(F)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(F)F
• InChI: InChI=1S/C8H5F2N/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8H
• InChIKey: UCOIWMARNIAWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(difluoromethyl)benzonitrile
• IUPAC传统名: 4-(difluoromethyl)benzonitrile
• 别名: α,α-Difluoro-p-tolunitrile; 4-(Difluoromethyl)benzonitrile

登记号

• CAS号: 55805-10-2
• PubChem SID: 162261587
• PubChem CID: 15076546

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.21843
• LogD (pH = 7.4): 2.21843
• Log P: 2.21843
• 摩尔折射率: 36.8636 cm^3
• 极化性: 13.468484 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate

详细说明

Toronto Research Chemicals - D446050

4-(Difluoromethyl)benzonitrile can be used as a reagent in the preparation of furanone dipeptides.